Published April 1998 | Version v1
Journal article Metadata-only

Scalar-relativistic linear combinations of Gaussian-type-orbitals technique for crystalline solids

Creators

  • 1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

Description

The first nonperturbative implementation of scalar relativity in an all-electron linear combinations of Gaussian-type-orbitals methodology for crystalline solids is reported. Test calculations on fcc gold yield bulk and one-electron properties that are indistinguishable from results obtained with other all-electron, scalar-relativistic density-functional techniques. This development paves the way for joint cluster and crystalline calculations on heavy-atom systems using a single all-electron, full-potential technique. copyright 1998 The American Physical Society

Additional details

Publishing Information

Journal Title
Physical Review. B, Condensed Matter
Journal Volume
57
Journal Issue
15
Journal Page Range
p. 8743-8746.
ISSN
0163-1829
CODEN
PRBMDO

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
29037041
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
CRYSTALS; ELECTRONIC STRUCTURE; FCC LATTICES; GOLD; LCAO METHOD; RELATIVITY THEORY
Descriptors DEC
CALCULATION METHODS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; CUBIC LATTICES; ELEMENTS; FIELD THEORIES; METALS; TRANSITION ELEMENTS